N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 630478
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H22N4O2/c1-19(2,3)11-7-8-15-14(9-11)21-16(25-15)10-20-18(24)17-12-5-4-6-13(12)22-23-17/h7-9H,4-6,10H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: RZLVEABNPAGPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.983078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1986861
• LogD (pH = 7.4): 3.19869
• Log P: 3.1986911
• Molar Refractivity: 95.5318 cm^3
• Polarizability: 36.83292 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.21
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4